Pyraclofos_CONF736_octanol

Title:	Pyraclofos_CONF736_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393590
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF736_octanol
Cl	-7.170246	1.490364	1.087766
S	4.398034	-0.358381	-1.396255
P	2.681974	0.030035	-0.335533
O	1.538820	-0.681170	-1.251094
O	2.464463	1.575247	-0.635131
O	2.631325	-0.388810	1.082725
N	-1.753331	-0.567127	-0.062755
N	-1.389105	-1.748266	0.439397
C	4.616091	-2.146629	-1.015494
C	5.367076	-2.416613	0.274218
C	0.303529	-0.840125	-0.686443
C	-3.046511	-0.071668	0.189551
C	-0.752460	0.026778	-0.757401
C	-0.141328	-1.930970	0.075514
C	6.799359	-1.912045	0.267189
C	2.502184	2.579349	0.407028
C	-3.385955	1.233818	-0.146142
C	-3.989751	-0.896192	0.793730
C	-4.657554	1.712811	0.121959
C	-5.257912	-0.415566	1.068275
C	1.118555	2.857990	0.933554
C	-5.586791	0.887583	0.732677
H	5.165018	-2.534084	-1.875411
H	3.638319	-2.628292	-1.025677
H	4.818604	-1.995289	1.117898
H	5.362850	-3.501150	0.418304
H	-0.847519	0.977700	-1.253567
H	7.374384	-2.359545	-0.545994
H	7.302817	-2.160806	1.201991
H	6.847487	-0.828038	0.151705
H	0.400610	-2.820551	0.358894
H	2.930568	3.463432	-0.062803
H	3.175742	2.270087	1.207536
H	-2.673822	1.903850	-0.607653
H	-3.740712	-1.913589	1.057687
H	-4.908318	2.731297	-0.141227
H	-5.981486	-1.064561	1.542650
H	1.173265	3.654175	1.677559
H	0.447991	3.190228	0.140568
H	0.686092	1.980922	1.416450

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.731116
S2	P3	2.054473
S2	C9	1.841293
P3	O5	1.588946
P3	O4	1.628148
P3	O6	1.479680
O4	C11	1.367495
O5	C16	1.447667
N7	C13	1.355359
N7	N8	1.334131
N7	C12	1.407641
N8	C14	1.312532
C9	H23	1.091283
C9	H24	1.090019
C9	C10	1.516650
C10	C15	1.518576
C10	H25	1.090931
C10	H26	1.094075
C11	C13	1.368089
C11	C14	1.403004
C12	C18	1.390890
C12	C17	1.390038
C13	H27	1.076787
C14	H31	1.079516
C15	H30	1.091203
C15	H29	1.090508
C15	H28	1.091868
C16	C21	1.506419
C16	H32	1.088971
C16	H33	1.090934
C17	C19	1.385019
C17	H34	1.081235
C18	H35	1.080181
C18	C20	1.383694
C19	C22	1.384723
C19	H36	1.081417
C20	H37	1.081566
C20	C22	1.385274
C21	H38	1.091076
C21	H39	1.090351
C21	H40	1.090624

Solvation input


CPCM Dielectric	-0.02997394Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47427372	Eh
Nuclear Repulsion	2232.02362860	Eh
Electronic Energy	-4311.49790233	Eh
One Electron Energy	-7295.35807531	Eh
Two Electron Energy	2983.86017298	Eh
Potential Energy	-4153.01484615	Eh
Kinetic Energy	2073.54057243	Eh
Virial Ratio	2.00286163
Dispersion correction	-0.018686891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.83215	-36.00258	0.82957
y	-3.56713	4.35421	0.78708
z	3.03781	-3.84248	-0.80467
μ [Debye]			3.55413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47427372	Eh
Final Single Point Energy	-2079.49296062
CPCM Dielectric	-0.02997394	Eh
Nuclear Repulsion	2232.0236286	Eh
Dispersion correction	-0.018686891	Eh

Report data

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